alpha-elemol
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IUPAC name :2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]propan-2-ol
InChI :InChI=1/C15H26O/c1-7-15(6)9-8-12(14(4,5)16)10-13(15)11(2)3/h7,12-13,16H,1-2,8-10H2,3-6H3/t12-,13+,15-/m1/s1
InChIKey :GFJIQNADMLPFOW-VNHYZAJKBC
SMILES :CC(=C)[C@@H]1C[C@@H](CC[C@@]1(C)C=C)C(C)(C)O
cas number :639-99-6
(EINECS) number :211-360-5
coe number :10205
fl. number :02.149
molar refractivity :71.53 ± 0.3 cm3
parachor :581.3 ± 6.0 cm3
index of refraction :1.511 ± 0.02
surface tension :35.3 ± 3.0 dyne/cm
density :0.932 ± 0.06 g/cm3
polarizability :28.35 ± 0.5 10-24cm3
XlogP : 4.70
molecular weight : 222.3663400 (IUPAC)
formula :C15 H26 O
NMR Predictor :Predict
 
 
export tariff code :unspecified
fda reg :unspecified
organoleptics :
odor strength :medium
odor description :
at 100.00 %.  		green woody sweet
properties :
appearence :pale yellow to yellow crystals or solid
assay : 95.00 to 100.00 %   
Food Chemicals Codex Listed :No
melting point : 51.00 to 52.00 °C. @ 760.00 mm Hg
boiling point : 144.00 to 145.00 °C. @ 15.00 mm Hg
flash point : 210.00  °F.  TCC  ( 98.89 °C. )
logP (o/w) : 4.75
safety :
Oral Toxicity(LD50) :
  Not determined
Dermal Toxicity(LD50) :
  Not determined
Inhalation Toxicity(LC50) :
  Not determined
 
safety in use :
Maximised Survey-derived Daily Intakes (MSDI-EU) :1.60 (μg/capita/day)
modified Theoretical Added Maximum Daily Intake (mTAMDI) :3900 (μg/person/day)
Threshold of concern :1800 (μg/person/day)
Structure Class :I
 
recommendation for alpha-elemol usage levels up to :
  4.0000 % in the fragrance concentrate.
 
 
Food categories according to Commission Regulation EC No. 1565/2000 (EC, 2000) in FGE.06 (EFFA, 2002a). According to the Industry the "normal" use is defined as the average of reported usages and "maximum use" is defined as the 95th percentile of reported usages (EFFA, 2002i).
Note : mg/kg = 0.001/1000 = 0.000001 = 1/1000000 = ppm.
 average usage mg/kgmaximum usage mg/kg
Dairy products, excluding products of category 02.0 (01.0) : 7.0000035.00000
Fats and oils, and fat emulsions (type water-in-oil) (02.0) : 5.0000025.00000
Edible ices, including sherbet and sorbet (03.0) : 10.0000050.00000
Processed fruit (04.1) : 7.0000035.00000
Processed vegetables (incl. mushrooms & fungi, roots & tubers, pulses and legumes), and nuts & seeds (04.2) : --
Confectionery (05.0) : 10.0000050.00000
Cereals and cereal products, incl. flours & starches from roots & tubers, pulses & legumes, excluding bakery (06.0) : 5.0000025.00000
Bakery wares (07.0) : 10.0000050.00000
Meat and meat products, including poultry and game (08.0) : 2.0000010.00000
Fish and fish products, including molluscs, crustaceans and echinoderms (MCE) (09.0) : 2.0000010.00000
Eggs and egg products (10.0) : --
Sweeteners, including honey (11.0) : --
Salts, spices, soups, sauces, salads, protein products, etc. (12.0) : 5.0000025.00000
Foodstuffs intended for particular nutritional uses (13.0) : 10.0000050.00000
Non-alcoholic ("soft") beverages, excl. dairy products (14.1) : 5.0000025.00000
Alcoholic beverages, incl. alcohol-free and low-alcoholic counterparts (14.2) : 10.0000050.00000
Ready-to-eat savouries (15.0) : 20.00000100.00000
Composite foods (e.g. casseroles, meat pies, mincemeat) - foods that could not be placed in categories 01.0 - 15.0 (16.0) : 5.0000025.00000
safety references :
European Food Safety Athority(efsa) :Flavor usage levels; Subacute, Subchronic, Chronic and Carcinogenicity Studies; Developmental / Reproductive Toxicity Studies; Genotoxicity Studies...
EPI System :view
Canada Domestic Sub. List :Yes
EPA Chem. Sub. Inventory : Yes
 
 
 
 2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]propan-2-ol
(EINECS) number :211-360-5
chemidplus :000639996
EPA Substance Registry Services :639-99-6
references :
 2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]propan-2-ol
fl. number :02.149
NIST Chemistry WebBook :639996
pubchem :668984
Cosmetics :
Cosmetic uses : perfuming agents
other :
CosIng :cosmetic data
VCF-Online: VCF Volatile Compounds in Food
synonyms :
alpha,alpha-dimethyl vinyl-ortho-menthene methanol
(1S,2S,4R)-(-)-alpha,alpha-dimethyl-1-vinyl-ortho-menth-8-ene-4-methanol
(-)-elemol
2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]propan-2-ol
soluble in :
 alcohol
 water, very slightly
insoluble in :
 water
(odor and/or flavor) blends with :
 apple ketal
 bergoxane
 bicyclogermacrene
 birch bud oil
 bornyl salicylate
beta-cadinene
alpha-campholenic aldehyde
isocyclogeraniol
isodihydrolavandulal
 elemi oil
beta-eudesmol
isoeugenyl formate
 fir balsam absolute
 fresh nitrile
 galbanum oil
 galbanum oleoresin
 galbanum resinoid
 green acetate
 heptanol
(E)-2-hexen-1-yl salicylate
6-hydroxydihydrotheaspirane (mixture of isomers)
 karo karounde absolute
 linalool
para-methyl hydratropaldehyde
alpha-methylene citronellal
 neroli ketone
(Z)-6-nonen-1-al
 nonisyl formate
 oakmoss absolute
beta-ocimene
 octanal propylene glycol acetal
2-octanol
3-octyl acetate
 orange leaf absolute
 peanut oxazole
isopulegol
 spruce needle absolute
 terpinyl propionate
alpha-thujene
 tricyclo(5.2.1.02,6)dec-3-enyl acetate
 valerian absolute
 valerian root oil
 valerian root oil china
 valerian root oil CO2 extract china
natural occurrence in :
citronella oil java
elemi oil manila
grapefruit juice - 0.37 mg/kg



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